1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone

C27H33NO5 — CID 24992606

IUPAC1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccccc2)c2occc2c1C
InChIInChI=1S/C27H33NO5/c1-19(22-7-5-4-6-8-22)9-14-32-27-25-23(10-15-31-25)20(2)24(21(3)29)26(27)33-18-13-28-11-16-30-17-12-28/h4-8,10,15,19H,9,11-14,16-18H2,1-3H3
InChIKeyDENBPILNGNVKKV-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.23
Rot. Bonds10

About 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone

1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone (PubChem CID 24992606) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone
PubChem CID24992606
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccccc2)c2occc2c1C
InChIInChI=1S/C27H33NO5/c1-19(22-7-5-4-6-8-22)9-14-32-27-25-23(10-15-31-25)20(2)24(21(3)29)26(27)33-18-13-28-11-16-30-17-12-28/h4-8,10,15,19H,9,11-14,16-18H2,1-3H3
InChIKeyDENBPILNGNVKKV-UHFFFAOYSA-N
XLogP5.23
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylprop-2-enoxy)-1-benzofuran-5-yl]ethanone
CID 68708739
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone
CID 74381937
1-[4-methyl-7-(3-phenylbutoxy)-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 24993586
1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
CID 44545926
1-[6-hydroxy-4-methoxy-7-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 59272429
1-[7-[3-(4-fluorophenyl)butoxy]-6-hydroxy-4-methyl-1-benzofuran-5-yl]ethanone
CID 59272432
1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
CID 89277936
1-[2-[[5-acetyl-7-[3-(4-fluorophenyl)butoxy]-4-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl]oxy]ethyl]piperidin-4-one
CID 58335347
1-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)phenyl]-3,3-diphenylpropan-1-one;hydrochloride
CID 70604327
1-[6-acetyl-7-(2-piperidin-1-ylethoxy)-1-benzofuran-4-yl]ethanone
CID 3021610
2-morpholin-4-ylethyl 2-iodo-2-phenylacetate
CID 162508627
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone (CID 24992606) is 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone is CC(=O)c1c(OCCN2CCOCC2)c(OCCC(C)c2ccccc2)c2occc2c1C.
What is the InChIKey of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone?
The InChIKey is DENBPILNGNVKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-19(22-7-5-4-6-8-22)9-14-32-27-25-23(10-15-31-25)20(2)24(21(3)29)26(27)33-18-13-28-11-16-30-17-12-28/h4-8,10,15,19H,9,11-14,16-18H2,1-3H3.
What are the key properties of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone?
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone has a molecular weight of 451.56 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 24992606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).